Information card for entry 1558570

Structure parameters

• Formula: C23 H36 O6
• Calculated formula: C23 H36 O6
• SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)CO.O
• Title of publication: Triple-Negative Breast Cancer Cells Exhibit Differential Sensitivity to Cardenolides from <i>Calotropis gigantea</i>.
• Authors of publication: Pederson, Petra J.; Cai, Shengxin; Carver, Chase; Powell, Douglas R.; Risinger, April L.; Grkovic, Tanja; O'Keefe, Barry R; Mooberry, Susan L.; Cichewicz, Robert H.
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 2269 - 2280
• a: 7.6298 ± 0.0004 Å
• b: 7.8915 ± 0.0004 Å
• c: 16.7699 ± 0.0009 Å
• α: 90°
• β: 94.598 ± 0.002°
• γ: 90°
• Cell volume: 1006.48 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No